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Chemical ID: 6042468

Cc1ccc2c(c1)N(C(=O)CO2)Cc3cccc(c3)C(=O)NCCc4ccc(c(c4)OC)OC

Chemical ID:

6042468

Name [?]:

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(8-methyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)methyl]benzamide

SMILES [?]:

Cc1ccc2c(c1)N(C(=O)CO2)Cc3cccc(c3)C(=O)NCCc4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C27H28N2O5/c1-18-7-9-23-22(13-18)29(26(30)17-34-23)16-20-5-4-6-21(14-20)27(31)28-12-11-19-8-10-24(32-2)25(15-19)33-3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,34,32,16,15,17,3,26,4,27,24,23,7,19,30,13,11,2,25,14,18,6,5,28,29,9,20,22,8,10,21,33,31,12/rA:34nCCCCCCCNCOCOCCCCCCCCONCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s22;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2123
Area:	715.542
Solvation:	-7.67627
Coulombic:	-61.943

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.522
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.78
LogP (Chemaxon):	3.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value